	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-167.572124
Energy at 298.15K	-167.575885
HF Energy	-167.572124
Nuclear repulsion energy	68.751639

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at M06-2X/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3876	9.04
2	A'	3593	3593	8.03
3	A'	3365	3365	3.90
4	A'	1879	1879	87.51
5	A'	1522	1522	29.73
6	A'	1427	1427	42.60
7	A'	1316	1316	44.63
8	A'	1144	1144	134.16
9	A'	569	569	1.12
10	A"	1083	1083	3.69
11	A"	803	803	34.02
12	A"	338	338	33.88

Unscaled Zero Point Vibrational Energy (zpe) 10457.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10457.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at M06-2X/STO-3G

A	B	C
2.36227	0.35569	0.30914

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.397
O2	-1.027	-0.554
N3	1.226	-0.036
H4	-0.330	1.457
H5	-1.874	0.006
H6	1.839	0.836

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4000	1.3004	1.1102	1.9144	1.8901
O2	1.4000		2.3121	2.1287	1.0150	3.1849
N3	1.3004	2.3121		2.1566	3.1003	1.0652
H4	1.1102	2.1287	2.1566		2.1192	2.2559
H5	1.9144	1.0150	3.1003	2.1192		3.8041
H6	1.8901	3.1849	1.0652	2.2559	3.8041

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.732	C1	N3	H6	105.640
O2	C1	N3	117.738	O2	C1	H4	115.510
N3	C1	H4	126.753

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.111
2	O	-0.222
3	N	-0.307
4	H	0.064
5	H	0.203
6	H	0.151

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.801	2.971	0.000	3.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.028	0.935	0.000
y	0.935	-16.201	0.000
z	0.000	0.000	-16.566

Traceless
	x	y	z
x	2.355	0.935	0.000
y	0.935	-0.904	0.000
z	0.000	0.000	-1.451

Polar
3z²-r²	-2.902
x²-y²	2.172
xy	0.935
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.656	0.196	0.000
y	0.196	1.488	0.000
z	0.000	0.000	0.414

<r²> (average value of r²) Å²

<r²>	41.941
(<r²>)^1/2	6.476

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-167.583475
Energy at 298.15K	-167.587533
HF Energy	-167.583475
Nuclear repulsion energy	69.279952

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at M06-2X/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3852	11.78
2	A'	3600	3600	4.92
3	A'	3435	3435	0.84
4	A'	1848	1848	122.36
5	A'	1566	1566	13.48
6	A'	1457	1457	21.22
7	A'	1268	1268	15.30
8	A'	1162	1162	104.01
9	A'	547	547	30.98
10	A"	1115	1115	0.01
11	A"	856	856	54.39
12	A"	725	725	92.83

Unscaled Zero Point Vibrational Energy (zpe) 10715.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10715.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at M06-2X/STO-3G

A	B	C
2.15420	0.37098	0.31648

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.140	-0.349
N3	1.176	-0.112
H4	-0.263	1.519
H5	-0.738	-1.284
H6	1.891	0.674

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3890	1.3008	1.1063	1.8792	1.9048
O2	1.3890		2.3276	2.0641	1.0173	3.1990
N3	1.3008	2.3276		2.1750	2.2436	1.0633
H4	1.1063	2.0641	2.1750		2.8430	2.3132
H5	1.8792	1.0173	2.2436	2.8430		3.2780
H6	1.9048	3.1990	1.0633	2.3132	3.2780

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	101.577	C1	N3	H6	106.927
O2	C1	N3	119.805	O2	C1	H4	111.118
N3	C1	H4	129.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.114
2	O	-0.233
3	N	-0.337
4	H	0.083
5	H	0.219
6	H	0.153

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.063	0.933	0.000	0.935
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.278	2.660	0.000
y	2.660	-13.386	0.000
z	0.000	0.000	-16.558

Traceless
	x	y	z
x	-3.306	2.660	0.000
y	2.660	4.032	0.000
z	0.000	0.000	-0.725

Polar
3z²-r²	-1.451
x²-y²	-4.892
xy	2.660
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.910	0.290	0.000
y	0.290	2.016	0.000
z	0.000	0.000	0.414

<r²> (average value of r²) Å²

<r²>	40.958
(<r²>)^1/2	6.400

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-167.579587
Energy at 298.15K	-167.583576
HF Energy	-167.579587
Nuclear repulsion energy	68.891750

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at M06-2X/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3836	18.31
2	A'	3513	3513	24.21
3	A'	3487	3487	5.36
4	A'	1837	1837	90.79
5	A'	1548	1548	9.97
6	A'	1485	1485	12.97
7	A'	1259	1259	68.99
8	A'	1155	1155	62.11
9	A'	568	568	33.98
10	A"	1158	1158	38.44
11	A"	811	811	12.66
12	A"	591	591	76.75

Unscaled Zero Point Vibrational Energy (zpe) 10623.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10623.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at M06-2X/STO-3G

A	B	C
2.11447	0.36036	0.30789

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.456
O2	-1.133	-0.361
N3	1.258	0.126
H4	-0.290	1.521
H5	-0.748	-1.304
H6	1.290	-0.946

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3963	1.3010	1.1035	1.9118	1.9050
O2	1.3963		2.4401	2.0615	1.0181	2.4928
N3	1.3010	2.4401		2.0839	2.4637	1.0717
H4	1.1035	2.0615	2.0839		2.8610	2.9289
H5	1.9118	1.0181	2.4637	2.8610		2.0700
H6	1.9050	2.4928	1.0717	2.9289	2.0700

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.604	C1	N3	H6	106.411
O2	C1	N3	129.516	O2	C1	H4	110.563
N3	C1	H4	119.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.110
2	O	-0.226
3	N	-0.308
4	H	0.097
5	H	0.198
6	H	0.129

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.971	-1.669	0.000	1.931
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.508	-1.673	0.000
y	-1.673	-12.775	0.000
z	0.000	0.000	-16.586

Traceless
	x	y	z
x	-6.828	-1.673	0.000
y	-1.673	6.273	0.000
z	0.000	0.000	0.555

Polar
3z²-r²	1.110
x²-y²	-8.734
xy	-1.673
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.487	-0.214	0.000
y	-0.214	2.320	0.000
z	0.000	0.000	0.457

<r²> (average value of r²) Å²

<r²>	41.553
(<r²>)^1/2	6.446